ChemDB: Chemical Search
Download
Chemical ID: 4033624
Chemical ID:
4033624
Name [?]:
3-(benzo[1,3]dioxol-5-ylmethyl)-1-(2-ethoxyphenyl)-thiourea
SMILES [?]:
CCOc1ccccc1NC(=S)NCc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C17H18N2O3S/c1-2-20-14-6-4-3-5-13(14)19-17(23)18-10-12-7-8-15-16(9-12)22-11-21-15/h3-9H,2,10-11H2,1H3,(H2,18,19,23)
InChi Info:
AuxInfo=1/1/N:1,2,7,6,8,5,16,17,20,14,22,15,9,4,18,19,11,13,10,3,23,21,12/rA:23nCCOCCCCCCNCSNCCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N2O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.4252 |
Area: | 540.735 |
Solvation: | -4.09318 |
Coulombic: | -49.4754 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 330.402 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.5 |
LogP (Chemaxon): | 3.63 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|